%chk=CoIII_alk_iso_ins_ald_ts1.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) IOP(1/8=4) coments 1 1 Co -0.75667000 0.08508500 -1.15506300 C 1.78244800 -0.71490500 -0.14249300 C 2.89580200 -1.48066200 0.19295600 C 2.86444900 -2.84522000 -0.07728900 C 1.74721700 -3.40337100 -0.68726000 C 0.68169100 -2.56467100 -0.99452800 N 0.70212000 -1.26687600 -0.71035900 H 3.77691500 -1.02820600 0.64531000 H 1.69307000 -4.46433200 -0.93139900 H -0.20516900 -2.94752900 -1.49968600 C 1.69459500 0.74867000 0.06728200 C 2.68880300 1.48020200 0.70697100 N 0.57679700 1.34250800 -0.40231300 C 2.51920200 2.85278100 0.86299700 H 3.58381200 0.98779900 1.08654300 C 0.41825700 2.65605900 -0.24410200 C 1.36758400 3.45616100 0.38244300 H -0.50110000 3.10049300 -0.61963100 H 1.18619500 4.52539500 0.48579100 C 4.03147500 -3.71976700 0.32607400 F 5.18444700 -3.04956700 0.30158000 F 4.15895900 -4.77453700 -0.47885000 F 3.86746500 -4.18429500 1.56898800 C 3.58784900 3.65080900 1.57738600 F 4.78889500 3.44273100 1.03286100 F 3.34619500 4.95923500 1.53613100 F 3.66863100 3.29400300 2.86229200 C -2.74950000 -1.96094200 0.28378200 H -3.40448700 -2.67834900 0.77639900 C -2.12130800 -0.98384400 1.07656800 C -2.59958500 -2.05236500 -1.10245800 O -1.88715500 -1.27268000 -1.81939600 C -2.41635400 -0.91121400 2.54463700 H -2.85692900 -1.84008300 2.92705200 H -1.50003600 -0.66774100 3.09981300 H -3.13343400 -0.08925400 2.70670100 C -3.28061100 -3.15548500 -1.85887700 H -2.53436200 -3.93747200 -2.07640600 H -4.10016300 -3.60521100 -1.28517500 H -3.65381800 -2.78131300 -2.82260100 O -1.32091800 -0.10524700 0.64248300 H -0.82393500 2.40357400 -2.93337800 C -2.09476000 1.45345800 -1.55719200 C -1.85369500 2.36806700 -2.57497600 C -2.47290100 0.98737600 -3.89613000 H -2.77980000 0.15532400 -3.26238700 C -1.26572500 0.73054700 -4.64704100 H -1.23126100 1.04853700 -5.69274800 C -0.09410700 0.31217000 -4.07312100 H 0.77201100 0.16747100 -4.74334300 O 0.18166900 0.15826700 -2.82957100 C -3.62253600 1.62377100 -4.62320200 H -3.29811600 2.46293500 -5.25359600 H -4.05349400 0.84830300 -5.27850200 H -4.42102300 1.95812200 -3.95036800 C -3.38170354 1.59476991 -0.72328118 H -3.94228711 0.68487253 -0.77555762 H -3.12595386 1.79809005 0.29561677 H -3.97104436 2.39953138 -1.11049737 C -2.59386690 3.70840584 -2.74001344 C -2.28649003 4.53535419 -3.76872279 H -1.36528475 4.41526929 -4.29962810 H -2.96734234 5.31101956 -4.05100521 C -3.68708287 4.11041043 -1.73260531 C -3.33657585 4.73406509 -0.53482774 C -5.02764012 3.85115199 -2.01763069 C -4.32641521 5.09773501 0.37796137 H -2.27955661 4.93762604 -0.31007217 C -6.01798159 4.21575953 -1.10510946 H -5.30408522 3.35978338 -2.96169850 C -5.66759597 4.83883981 0.09261250 H -4.05016871 5.58874323 1.32236346 H -7.07490256 4.01159070 -1.33029246 H -6.44787823 5.12572452 0.81244102 --link1-- %chk=CoIII_alk_iso_ins_ald_ts1.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins_ald_ts1.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins_ald_ts1.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins_ald_ts1.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read